DFT Mechanistic Investigation into Ni(II)-Catalyzed Hydroxylation of Benzene to Phenol by H2O2
Kaveh Farshadfar,
Kari Laasonen
Abstract:Introduction of oxygen into aromatic C−H bonds is intriguing from both fundamental and practical perspectives. Although the 3d metal-catalyzed hydroxylation of arenes by H 2 O 2 has been developed by several prominent researchers, a definitive mechanism for these crucial transformations remains elusive. Herein, density functional theory calculations were used to shed light on the mechanism of the established hydroxylation reaction of benzene with H 2 O 2 , catalyzed by [Ni II (tepa)] 2+ (tepa = tris[2-(pyridin… Show more
Nickel coordination compounds featuring Ni–O bonds are key structural motifs in both bioinorganic and synthetic chemistries. They serve as precursors for organic substrate oxidation and are commonly invoked intermediates in...
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